2-acetyloxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 2-acetyloxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 2-acetoxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 2-acetyloxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 2-acetyloxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 2-acetoxybenzoate; 7-(2-diethylaminoethyl)-1,3-dimethyl-xanthine Formula: C22H28N5O6- MolecularWeight: 458.48762

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.CC(=O)OC1=CC=CC=C1C(=O)[O-]

Isomeric SMILES

CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.CC(=O)OC1=CC=CC=C1C(=O)[O-]

InChI

InChI=1S/C13H21N5O2.C9H8O4/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h9H,5-8H2,1-4H3;2-5H,1H3,(H,11,12)/p-1